1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

C25H29N3O4 — CID 41410117

IUPAC1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C25H29N3O4/c1-4-31-19-10-8-18(9-11-19)21-16-22-20-6-5-7-23(30-3)24(20)32-25(28(22)26-21)12-14-27(15-13-25)17(2)29/h5-11,22H,4,12-16H2,1-3H3/t22-/m0/s1
InChIKeyKXGXRYILAGWINU-QFIPXVFZSA-N
MW435.52 g/mol
LogP3.98
Rot. Bonds4

About 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 41410117) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
PubChem CID41410117
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C25H29N3O4/c1-4-31-19-10-8-18(9-11-19)21-16-22-20-6-5-7-23(30-3)24(20)32-25(28(22)26-21)12-14-27(15-13-25)17(2)29/h5-11,22H,4,12-16H2,1-3H3/t22-/m0/s1
InChIKeyKXGXRYILAGWINU-QFIPXVFZSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(10bS)-7-methoxy-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7441374
1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 5104865
ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 41410105
1-[2-(3,4-dimethylphenyl)-7-ethoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 18584903
1-[(10bS)-2-(2,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41039970
1-[(10bR)-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7440848
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889

Frequently Asked Questions

What is the IUPAC name of 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 41410117) is 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The InChIKey is KXGXRYILAGWINU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-31-19-10-8-18(9-11-19)21-16-22-20-6-5-7-23(30-3)24(20)32-25(28(22)26-21)12-14-27(15-13-25)17(2)29/h5-11,22H,4,12-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 41410117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).